In-silico studies in Chinese herbal medicines’ research: Evaluation of in-silico methodologies and phytochemical data sources, and a review of research to date

Barlow, David J.; Buriani, Alessandro; Ehrman, Thomas M.; Bosisio, E.; Eberini, Ivano; Hylands, Peter J.

doi:10.1016/j.jep.2012.01.041

Cited by 61 publications

(37 citation statements)

References 77 publications

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“…WP4 and WP5 contribute three papers, one focussing on in silico studies of CHM, another on in vitro and in vivo studies of CHM using an omics approach and the third on animal studies of CHM. The former offers a state-of-the-art critical review of the available TCM databases, in terms of their contents and utility for in silico research on CHM, and provides recommendations for future in silico studies of CHM (Barlow et al, 2012). The second paper is a collaboration between WP4 and WP5 members.…”

Section: Wp4 and Wp5mentioning

confidence: 99%

Traditional Chinese medicine research in the post-genomic era: Good practice, priorities, challenges and opportunities

Uzuner

Bauer

Fan

et al. 2012

Journal of Ethnopharmacology

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The GP-TCM consortium made great efforts to address some fundamental issues in TCM research, including developing guidelines, as well as identifying priorities, challenges and opportunities. These consortium guidelines and consensus will need dissemination, validation and further development through continued interregional, interdisciplinary and intersectoral collaborations. To promote this, a new consortium, known as the GP-TCM Research Association, is being established to succeed the 3-year fixed term FP7 GP-TCM consortium and will be officially launched at the Final GP-TCM Congress in Leiden, the Netherlands, in April 2012.

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Section: Wp4 and Wp5mentioning

confidence: 99%

Traditional Chinese medicine research in the post-genomic era: Good practice, priorities, challenges and opportunities

Uzuner

Bauer

Fan

et al. 2012

Journal of Ethnopharmacology

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“…21 In this study, 139 constituents of the four anti-infection medicinal plants were identified using the TCM Database@Taiwan. 22 Molecular docking was used to investigate their binding affinities to the two common MRSA inhibitory targets, Penicillin binding proteins 2a (PBP2a) and 4 (PBP4).…”

Section: Introductionmentioning

confidence: 99%

Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

Kuok

Hoi

et al. 2017

Exp Biol Med (Maywood)

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Antibiotic resistant is a well-known threat to global health and methicillin-resistant Staphylococcus aureus is one of the most significant ones. These resistant bacteria kill thousands of people every year and therefore a new effective antimicrobial treatment is necessary. This study identified the herbs and their associated bioactive ingredients that can potential the effects of current antibiotics. These herbs have long history of human usage in China and have well-defined monograph in the Chinese Pharmacopeia. These indicate their relatively high clinical safety and may have a quicker drug development process than that of a new novel antibiotic. Based on the results of this study, the authors will perform further in vitro and animal studies, aiming to accumulate significant data for the application of clinical trial. AbstractAntibiotic resistance has become a serious global concern, and the discovery of antimicrobial herbal constituents may provide valuable solutions to overcome the problem. In this study, the effects of therapies combining antibiotics and four medicinal herbs on methicillinresistant Staphylococcus aureus (MRSA) were investigated. Specifically, the synergistic effects of Magnolia officinalis, Verbena officinalis, Momordica charantia, and Daphne genkwa in combination with oxacillin or gentamicin against methicillin-resistant (ATCC43300) and methicillin-susceptible (ATCC25923) S. aureus were examined. In vitro susceptibility and synergistic testing were performed to measure the minimum inhibitory concentration and fractional inhibitory concentration (FIC) index of the antibiotics and medicinal herbs against MRSA and methicillin-susceptible S. aureus. To identify the active constituents in producing these synergistic effects, in silico molecular docking was used to investigate the binding affinities of 139 constituents of the four herbs to the two common MRSA inhibitory targets, penicillin binding proteins 2a (PBP2a) and 4 (PBP4). The physicochemical and absorption, distribution, metabolism, and excretion properties and drug safety profiles of these compounds were also analyzed. D. genkwa extract potentiated the antibacterial effects of oxacillin against MRSA, as indicated by an FIC index value of 0.375. M. officinalis and V. officinalis produced partial synergistic effects when combined with oxacillin, whereas M. charantia was found to have no beneficial effects in inhibiting MRSA. Overall, tiliroside, pinoresinol, magnatriol B, and momorcharaside B were predicted to be PBP2a or PBP4 inhibitors with good drug-like properties. This study identifies compounds that deserve further investigation with the aim of developing therapeutic agents to modulate the effect of antibiotics on MRSA.

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“…Estimates of 200,000 natural products in plant species have been revised upward as mass spectrometry techniques have developed [3]. New databases, omics methods, and good practice standards are promising to deliver many new medicines based on plant natural products [4]. …”

Section: Introductionmentioning

confidence: 99%

PredictingIn SilicoWhich Mixtures of the Natural Products of Plants Might Most Effectively Kill Human Leukemia Cells?

El‐Shemy

Aboul-Enein

Lightfoot³

2013

Evidence-Based Complementary and Alternative Medicine

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The aim of the analysis of just 13 natural products of plants was to predict the most likely effective artificial mixtures of 2-3 most effective natural products on leukemia cells from over 364 possible mixtures. The natural product selected included resveratrol, honokiol, chrysin, limonene, cholecalciferol, cerulenin, aloe emodin, and salicin and had over 600 potential protein targets. Target profiling used the Ontomine set of tools for literature searches of potential binding proteins, binding constant predictions, binding site predictions, and pathway network pattern analysis. The analyses indicated that 6 of the 13 natural products predicted binding proteins which were important targets for established cancer treatments. Improvements in effectiveness were predicted for artificial combinations of 2 or 3 natural products. That effect might be attributed to drug synergism rather than increased numbers of binding proteins bound (dose effects). Among natural products, the combinations of aloe emodin with mevinolin and honokiol were predicted to be the most effective combination for AML-related predicted binding proteins. Therefore, plant extracts may in future provide more effective medicines than the single purified natural products of modern medicine, in some cases.

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In-silico studies in Chinese herbal medicines’ research: Evaluation of in-silico methodologies and phytochemical data sources, and a review of research to date

Cited by 61 publications

References 77 publications

Traditional Chinese medicine research in the post-genomic era: Good practice, priorities, challenges and opportunities

Traditional Chinese medicine research in the post-genomic era: Good practice, priorities, challenges and opportunities

Synergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study

PredictingIn SilicoWhich Mixtures of the Natural Products of Plants Might Most Effectively Kill Human Leukemia Cells?

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